(2S)-4-hydroxy-1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

C15H15NO4S — CID 61152228

IUPAC(2S)-4-hydroxy-1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCc1c(C(=O)N2CC(O)C[C@H]2C(=O)O)sc2ccccc12
InChIInChI=1S/C15H15NO4S/c1-8-10-4-2-3-5-12(10)21-13(8)14(18)16-7-9(17)6-11(16)15(19)20/h2-5,9,11,17H,6-7H2,1H3,(H,19,20)/t9?,11-/m0/s1
InChIKeySAUQQHXGTWKDGW-UMJHXOGRSA-N
MW305.35 g/mol
LogP1.87
Rot. Bonds2

About (2S)-4-hydroxy-1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid

(2S)-4-hydroxy-1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 61152228) has the molecular formula C15H15NO4S and a molecular weight of 305.35 g/mol. Its IUPAC name is (2S)-4-hydroxy-1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID61152228
Molecular FormulaC15H15NO4S
Molecular Weight305.35 g/mol
Exact Mass305.07
IUPAC Name(2S)-4-hydroxy-1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCc1c(C(=O)N2CC(O)C[C@H]2C(=O)O)sc2ccccc12
InChIInChI=1S/C15H15NO4S/c1-8-10-4-2-3-5-12(10)21-13(8)14(18)16-7-9(17)6-11(16)15(19)20/h2-5,9,11,17H,6-7H2,1H3,(H,19,20)/t9?,11-/m0/s1
InChIKeySAUQQHXGTWKDGW-UMJHXOGRSA-N
XLogP1.87
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3-hydroxypyrrolidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone
CID 62916236
1-(3-chloro-4-methylthiophene-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 103399931
[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] (2S)-1-(adamantane-1-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 55934855
1-(3-chloro-2-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 107095823
(2S)-1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 62794481
methyl 1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 43410173
(2S)-1-(2-bromobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61151791
4-hydroxy-1-(2-methyl-2-phenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 43183753
(2S,4R)-1-(5-ethylthiophene-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63857292
(2S)-4-hydroxy-1-(1H-indazole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 61151942
(2S,4S)-4-hydroxy-1-(3-pyrrol-1-ylthiophene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 64713875
(2S,4S)-4-hydroxy-1-(4-methylthiophene-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 79802956

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-hydroxy-1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid (CID 61152228) is (2S)-4-hydroxy-1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-hydroxy-1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-hydroxy-1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is Cc1c(C(=O)N2CC(O)C[C@H]2C(=O)O)sc2ccccc12.
What is the InChIKey of (2S)-4-hydroxy-1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is SAUQQHXGTWKDGW-UMJHXOGRSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-8-10-4-2-3-5-12(10)21-13(8)14(18)16-7-9(17)6-11(16)15(19)20/h2-5,9,11,17H,6-7H2,1H3,(H,19,20)/t9?,11-/m0/s1.
What are the key properties of (2S)-4-hydroxy-1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid?
(2S)-4-hydroxy-1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 305.35 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61152228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).